# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:23:46 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HXJ  HXJ  '(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide'  ligand  73  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HXJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HXJ  CAA  C  CH3    0  -0.663   -9.3381  -1.6211  -3.2293
 HXJ  CAL  C  CH2    0  -0.419   -8.2973  -2.1470  -2.2503
 HXJ  CAO  C  CH2    0  -0.408   -7.5716  -1.0338  -1.5067
 HXJ  CAQ  C  CH2    0  -0.416   -6.5043  -1.5433  -0.5462
 HXJ  CAN  C  CH2    0  -0.477   -5.8280  -0.4143   0.2290
 HXJ  CAJ  C  C1     0  -0.203   -4.7398  -0.8967   1.1359
 HXJ  CAK  C  C1     0  -0.269   -3.4927  -0.4358   1.1089
 HXJ  CBA  C  CH1    0  -0.000   -2.3780  -0.8950   2.0069
 HXJ  OAH  O  OH1    0  -0.656   -2.7072  -2.0514   2.7391
 HXJ  CBB  C  CH1    0  -0.149   -1.0688  -1.1254   1.2168
 HXJ  NAW  N  NH1    0  -0.651   -0.7131  -0.0244   0.3435
 HXJ  CAZ  C  C      0   0.587   -0.4854   1.2432   0.7324
 HXJ  OAF  O  O      0  -0.504   -0.6567   1.6324   1.8794
 HXJ  CAT  C  CH2    0  -0.577   -0.0508   2.1844  -0.3712
 HXJ  CAR  C  CH2    0  -0.430    1.0561   3.1320   0.0773
 HXJ  CAP  C  CH2    0  -0.418    1.6042   3.9745  -1.0651
 HXJ  CAM  C  CH2    0  -0.427    2.6935   4.9402  -0.6141
 HXJ  CAB  C  CH3    0  -0.661    3.3496   5.6795  -1.7712
 HXJ  CAV  C  CH2    0  -0.138    0.0889  -1.4972   2.1411
 HXJ  OAY  O  O2     0  -0.616    1.2167  -1.8201   1.3459
 HXJ  PBD  P  P      0   1.356    2.6585  -1.1507   1.7112
 HXJ  OAI  O  OP    -1  -0.779    3.2326  -1.7669   2.9484
 HXJ  OAG  O  O      0  -0.763    2.6085   0.3455   1.5879
 HXJ  OAX  O  O2     0  -0.610    3.3883  -1.7804   0.3725
 HXJ  CAS  C  CH2    0  -0.188    4.7140  -1.3878   0.1071
 HXJ  CAU  C  CH2    0  -0.342    4.9140  -1.0011  -1.3408
 HXJ  NBC  N  NT     1  -0.379    4.2826   0.2839  -1.8172
 HXJ  CAD  C  CH3    0  -0.566    4.6955   1.4335  -0.9656
 HXJ  CAE  C  CH3    0  -0.544    4.7642   0.5150  -3.2088
 HXJ  CAC  C  CH3    0  -0.566    2.7918   0.2007  -1.8403
 HXJ  H1   H  HCH3   0   0.216  -10.0944  -1.0230  -2.7172
 HXJ  H2   H  HCH3   0   0.216   -8.8789  -0.9863  -3.9897
 HXJ  H3   H  HCH3   0   0.226   -9.8523  -2.4336  -3.7438
 HXJ  H4   H  HCH2   0   0.211   -8.7789  -2.8113  -1.5261
 HXJ  H5   H  HCH2   0   0.211   -7.5672  -2.7614  -2.7861
 HXJ  H6   H  HCH2   0   0.208   -7.1078  -0.3557  -2.2316
 HXJ  H7   H  HCH2   0   0.209   -8.3016  -0.4318  -0.9542
 HXJ  H8   H  HCH2   0   0.213   -6.9547  -2.2492   0.1597
 HXJ  H9   H  HCH2   0   0.216   -5.7499  -2.1075  -1.1039
 HXJ  H10  H  HCH2   0   0.226   -5.4225   0.3240  -0.4688
 HXJ  H11  H  HCH2   0   0.228   -6.5906   0.1056   0.8202
 HXJ  H12  H  H      0   0.231   -5.0179  -1.6682   1.8502
 HXJ  H13  H  H      0   0.242   -3.2454   0.3465   0.3976
 HXJ  H14  H  HCH1   0   0.249   -2.1943  -0.1209   2.7560
 HXJ  H15  H  HOH1   0   0.445   -2.9286  -2.7519   2.1142
 HXJ  H16  H  HCH1   0   0.263   -1.2501  -1.9710   0.5446
 HXJ  H17  H  HNH1   0   0.397   -0.5115  -0.2620  -0.6123
 HXJ  H18  H  HCH2   0   0.235    0.2608   1.6271  -1.2580
 HXJ  H19  H  HCH2   0   0.266   -0.9294   2.7617  -0.6780
 HXJ  H20  H  HCH2   0   0.223    0.6711   3.7864   0.8628
 HXJ  H21  H  HCH2   0   0.242    1.8650   2.5524   0.5287
 HXJ  H22  H  HCH2   0   0.196    2.0053   3.3170  -1.8457
 HXJ  H23  H  HCH2   0   0.219    0.7934   4.5348  -1.5426
 HXJ  H24  H  HCH2   0   0.221    2.2660   5.6597   0.0904
 HXJ  H25  H  HCH2   0   0.210    3.4557   4.3890  -0.0532
 HXJ  H26  H  HCH3   0   0.213    3.8456   4.9849  -2.4527
 HXJ  H27  H  HCH3   0   0.219    2.6145   6.2386  -2.3529
 HXJ  H28  H  HCH3   0   0.229    4.1010   6.3868  -1.4191
 HXJ  H29  H  HCH2   0   0.220    0.2867  -0.6698   2.8292
 HXJ  H30  H  HCH2   0   0.231   -0.1845  -2.3657   2.7426
 HXJ  H32  H  HCH2   0   0.239    5.0645  -0.5914   0.7695
 HXJ  H33  H  HCH2   0   0.264    5.3903  -2.2324   0.2693
 HXJ  H34  H  HCH2   0   0.303    5.9851  -0.8918  -1.5124
 HXJ  H35  H  HCH2   0   0.305    4.5478  -1.7881  -2.0007
 HXJ  H36  H  HCH3   0   0.299    5.7807   1.4677  -0.9083
 HXJ  H37  H  HCH3   0   0.277    4.3325   2.3535  -1.4196
 HXJ  H38  H  HCH3   0   0.303    4.2626   1.3283   0.0252
 HXJ  H39  H  HCH3   0   0.296    5.8446   0.6303  -3.2021
 HXJ  H40  H  HCH3   0   0.296    4.4886  -0.3345  -3.8279
 HXJ  H41  H  HCH3   0   0.290    4.3022   1.4173  -3.6002
 HXJ  H42  H  HCH3   0   0.276    2.4151   1.0519  -2.4019
 HXJ  H43  H  HCH3   0   0.295    2.4903  -0.7173  -2.3371
 HXJ  H44  H  HCH3   0   0.305    2.4101   0.2292  -0.8261

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HXJ  CAE  NBC  single  1.491  0.020  1.491
 HXJ  CAC  NBC  single  1.493  0.020  1.493
 HXJ  NBC  CAD  single  1.489  0.020  1.489
 HXJ  NBC  CAU  single  1.509  0.020  1.509
 HXJ  CAU  CAS  single  1.512  0.020  1.512
 HXJ  OAH  CBA  single  1.408  0.020  1.408
 HXJ  CAN  CAJ  single  1.496  0.020  1.496
 HXJ  CAN  CAQ  single  1.527  0.020  1.527
 HXJ  CAK  CAJ  double  1.330  0.020  1.330
 HXJ  CAK  CBA  single  1.503  0.020  1.503
 HXJ  CAO  CAQ  single  1.524  0.020  1.524
 HXJ  CAO  CAL  single  1.523  0.020  1.523
 HXJ  CAS  OAX  single  1.408  0.020  1.408
 HXJ  CBA  CBB  single  1.546  0.020  1.546
 HXJ  CAL  CAA  single  1.523  0.020  1.523
 HXJ  OAX  PBD  single  1.650  0.020  1.650
 HXJ  CBB  CAV  single  1.527  0.020  1.527
 HXJ  CBB  NAW  single  1.450  0.020  1.450
 HXJ  OAY  CAV  single  1.417  0.020  1.417
 HXJ  OAY  PBD  single  1.631  0.020  1.631
 HXJ  PBD  OAG  deloc   1.502  0.020  1.502
 HXJ  PBD  OAI  deloc   1.497  0.020  1.497
 HXJ  NAW  CAZ  single  1.345  0.020  1.345
 HXJ  CAZ  OAF  double  1.223  0.020  1.223
 HXJ  CAZ  CAT  single  1.514  0.020  1.514
 HXJ  CAR  CAT  single  1.525  0.020  1.525
 HXJ  CAR  CAP  single  1.522  0.020  1.522
 HXJ  CAM  CAB  single  1.522  0.020  1.522
 HXJ  CAM  CAP  single  1.524  0.020  1.524
 HXJ  CAA  H1   single  0.970  0.020  1.090
 HXJ  CAA  H2   single  0.970  0.020  1.090
 HXJ  CAA  H3   single  0.970  0.020  1.090
 HXJ  CAL  H4   single  0.970  0.020  1.090
 HXJ  CAL  H5   single  0.970  0.020  1.090
 HXJ  CAO  H6   single  0.970  0.020  1.090
 HXJ  CAO  H7   single  0.970  0.020  1.090
 HXJ  CAQ  H8   single  0.970  0.020  1.090
 HXJ  CAQ  H9   single  0.970  0.020  1.090
 HXJ  CAN  H10  single  0.970  0.020  1.090
 HXJ  CAN  H11  single  0.970  0.020  1.090
 HXJ  CAJ  H12  single  0.930  0.020  1.080
 HXJ  CAK  H13  single  0.930  0.020  1.080
 HXJ  CBA  H14  single  0.970  0.020  1.090
 HXJ  OAH  H15  single  0.850  0.020  0.980
 HXJ  CBB  H16  single  0.970  0.020  1.090
 HXJ  NAW  H17  single  0.860  0.020  1.020
 HXJ  CAT  H18  single  0.970  0.020  1.090
 HXJ  CAT  H19  single  0.970  0.020  1.090
 HXJ  CAR  H20  single  0.970  0.020  1.090
 HXJ  CAR  H21  single  0.970  0.020  1.090
 HXJ  CAP  H22  single  0.970  0.020  1.090
 HXJ  CAP  H23  single  0.970  0.020  1.090
 HXJ  CAM  H24  single  0.970  0.020  1.090
 HXJ  CAM  H25  single  0.970  0.020  1.090
 HXJ  CAB  H26  single  0.970  0.020  1.090
 HXJ  CAB  H27  single  0.970  0.020  1.090
 HXJ  CAB  H28  single  0.970  0.020  1.090
 HXJ  CAV  H29  single  0.970  0.020  1.090
 HXJ  CAV  H30  single  0.970  0.020  1.090
 HXJ  CAS  H32  single  0.970  0.020  1.090
 HXJ  CAS  H33  single  0.970  0.020  1.090
 HXJ  CAU  H34  single  0.970  0.020  1.090
 HXJ  CAU  H35  single  0.970  0.020  1.090
 HXJ  CAD  H36  single  0.970  0.020  1.090
 HXJ  CAD  H37  single  0.970  0.020  1.090
 HXJ  CAD  H38  single  0.970  0.020  1.090
 HXJ  CAE  H39  single  0.970  0.020  1.090
 HXJ  CAE  H40  single  0.970  0.020  1.090
 HXJ  CAE  H41  single  0.970  0.020  1.090
 HXJ  CAC  H42  single  0.970  0.020  1.090
 HXJ  CAC  H43  single  0.970  0.020  1.090
 HXJ  CAC  H44  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HXJ  H3   CAA  H2   107.64  3.000
 HXJ  H3   CAA  H1   107.63  3.000
 HXJ  H2   CAA  H1   107.43  3.000
 HXJ  H3   CAA  CAL  111.61  3.000
 HXJ  H2   CAA  CAL  111.17  3.000
 HXJ  H1   CAA  CAL  111.17  3.000
 HXJ  H5   CAL  H4   106.07  3.000
 HXJ  H5   CAL  CAO  109.36  3.000
 HXJ  H4   CAL  CAO  109.28  3.000
 HXJ  H5   CAL  CAA  109.58  3.000
 HXJ  H4   CAL  CAA  109.54  3.000
 HXJ  CAO  CAL  CAA  112.78  3.000
 HXJ  H7   CAO  H6   105.99  3.000
 HXJ  H7   CAO  CAQ  109.42  3.000
 HXJ  H6   CAO  CAQ  109.12  3.000
 HXJ  H7   CAO  CAL  109.29  3.000
 HXJ  H6   CAO  CAL  109.34  3.000
 HXJ  CAQ  CAO  CAL  113.41  3.000
 HXJ  H9   CAQ  H8   106.24  3.000
 HXJ  H9   CAQ  CAN  109.53  3.000
 HXJ  H8   CAQ  CAN  109.35  3.000
 HXJ  H9   CAQ  CAO  109.51  3.000
 HXJ  H8   CAQ  CAO  109.50  3.000
 HXJ  CAN  CAQ  CAO  112.52  3.000
 HXJ  H11  CAN  H10  106.37  3.000
 HXJ  H11  CAN  CAJ  109.39  3.000
 HXJ  H10  CAN  CAJ  109.55  3.000
 HXJ  H11  CAN  CAQ  108.44  3.000
 HXJ  H10  CAN  CAQ  109.83  3.000
 HXJ  CAJ  CAN  CAQ  113.03  3.000
 HXJ  H12  CAJ  CAK  119.94  3.000
 HXJ  H12  CAJ  CAN  116.15  3.000
 HXJ  CAK  CAJ  CAN  123.91  3.000
 HXJ  H13  CAK  CBA  116.26  3.000
 HXJ  H13  CAK  CAJ  118.46  3.000
 HXJ  CBA  CAK  CAJ  125.27  3.000
 HXJ  H14  CBA  CBB  108.27  3.000
 HXJ  H14  CBA  OAH  105.35  3.000
 HXJ  CBB  CBA  OAH  109.96  3.000
 HXJ  H14  CBA  CAK  108.53  3.000
 HXJ  CBB  CBA  CAK  111.60  3.000
 HXJ  OAH  CBA  CAK  112.84  3.000
 HXJ  H15  OAH  CBA  108.26  3.000
 HXJ  H16  CBB  CAV  107.99  3.000
 HXJ  H16  CBB  NAW  104.90  3.000
 HXJ  CAV  CBB  NAW  111.31  3.000
 HXJ  H16  CBB  CBA  106.77  3.000
 HXJ  NAW  CBB  CBA  113.73  3.000
 HXJ  CAV  CBB  CBA  111.64  3.000
 HXJ  H17  NAW  CAZ  117.61  3.000
 HXJ  H17  NAW  CBB  116.27  3.000
 HXJ  CAZ  NAW  CBB  125.66  3.000
 HXJ  CAT  CAZ  OAF  121.72  3.000
 HXJ  CAT  CAZ  NAW  115.06  3.000
 HXJ  OAF  CAZ  NAW  123.17  3.000
 HXJ  H19  CAT  H18  105.68  3.000
 HXJ  H19  CAT  CAR  109.71  3.000
 HXJ  H18  CAT  CAR  110.40  3.000
 HXJ  H19  CAT  CAZ  107.56  3.000
 HXJ  H18  CAT  CAZ  110.87  3.000
 HXJ  CAR  CAT  CAZ  112.36  3.000
 HXJ  H21  CAR  H20  106.35  3.000
 HXJ  H21  CAR  CAP  109.70  3.000
 HXJ  H20  CAR  CAP  109.58  3.000
 HXJ  H21  CAR  CAT  109.23  3.000
 HXJ  H20  CAR  CAT  109.15  3.000
 HXJ  CAP  CAR  CAT  112.63  3.000
 HXJ  H23  CAP  H22  105.50  3.000
 HXJ  H23  CAP  CAM  109.51  3.000
 HXJ  H22  CAP  CAM  109.22  3.000
 HXJ  H23  CAP  CAR  110.12  3.000
 HXJ  H22  CAP  CAR  109.52  3.000
 HXJ  CAM  CAP  CAR  112.71  3.000
 HXJ  H25  CAM  H24  105.86  3.000
 HXJ  H25  CAM  CAB  109.50  3.000
 HXJ  H24  CAM  CAB  109.79  3.000
 HXJ  H25  CAM  CAP  109.27  3.000
 HXJ  H24  CAM  CAP  109.15  3.000
 HXJ  CAB  CAM  CAP  113.01  3.000
 HXJ  H28  CAB  H27  107.70  3.000
 HXJ  H28  CAB  H26  107.52  3.000
 HXJ  H27  CAB  H26  107.40  3.000
 HXJ  H28  CAB  CAM  111.51  3.000
 HXJ  H27  CAB  CAM  111.33  3.000
 HXJ  H26  CAB  CAM  111.18  3.000
 HXJ  H30  CAV  H29  107.49  3.000
 HXJ  H30  CAV  OAY  109.11  3.000
 HXJ  H29  CAV  OAY  112.41  3.000
 HXJ  H30  CAV  CBB  109.72  3.000
 HXJ  H29  CAV  CBB  109.48  3.000
 HXJ  OAY  CAV  CBB  108.61  3.000
 HXJ  PBD  OAY  CAV  118.96  3.000
 HXJ  OAX  PBD  OAG  109.17  3.000
 HXJ  OAG  PBD  OAI  119.39  3.000
 HXJ  OAX  PBD  OAI  110.12  3.000
 HXJ  OAI  PBD  OAY  110.81  3.000
 HXJ  OAG  PBD  OAY  111.16  3.000
 HXJ  OAX  PBD  OAY   93.02  3.000
 HXJ  CAS  OAX  PBD  117.59  3.000
 HXJ  H33  CAS  H32  105.91  3.000
 HXJ  H33  CAS  CAU  104.93  3.000
 HXJ  H32  CAS  CAU  110.57  3.000
 HXJ  H33  CAS  OAX  109.81  3.000
 HXJ  H32  CAS  OAX  113.00  3.000
 HXJ  CAU  CAS  OAX  112.11  3.000
 HXJ  H35  CAU  H34  107.88  3.000
 HXJ  H35  CAU  NBC  106.44  3.000
 HXJ  H34  CAU  NBC  106.02  3.000
 HXJ  H35  CAU  CAS  110.52  3.000
 HXJ  H34  CAU  CAS  107.84  3.000
 HXJ  NBC  CAU  CAS  117.70  3.000
 HXJ  CAC  NBC  CAE  108.47  3.000
 HXJ  CAC  NBC  CAD  109.19  3.000
 HXJ  CAE  NBC  CAD  108.94  3.000
 HXJ  CAD  NBC  CAU  111.15  3.000
 HXJ  CAC  NBC  CAU  112.04  3.000
 HXJ  CAE  NBC  CAU  106.95  3.000
 HXJ  H38  CAD  H37  109.23  3.000
 HXJ  H38  CAD  H36  110.66  3.000
 HXJ  H37  CAD  H36  109.17  3.000
 HXJ  H38  CAD  NBC  109.65  3.000
 HXJ  H37  CAD  NBC  108.76  3.000
 HXJ  H36  CAD  NBC  109.34  3.000
 HXJ  H41  CAE  H40  109.64  3.000
 HXJ  H41  CAE  H39  109.68  3.000
 HXJ  H40  CAE  H39  109.79  3.000
 HXJ  H41  CAE  NBC  109.13  3.000
 HXJ  H40  CAE  NBC  109.19  3.000
 HXJ  H39  CAE  NBC  109.39  3.000
 HXJ  H44  CAC  H43  110.63  3.000
 HXJ  H44  CAC  H42  109.92  3.000
 HXJ  H43  CAC  H42  109.22  3.000
 HXJ  H44  CAC  NBC  109.61  3.000
 HXJ  H43  CAC  NBC  109.34  3.000
 HXJ  H42  CAC  NBC  108.08  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HXJ  CONST_01  OAF  CAZ  NAW  CBB     0.00   0.0  0
 HXJ  CONST_02  CAT  CAZ  NAW  CBB   180.00   0.0  0
 HXJ  CONST_03  H17  NAW  CAZ  OAF   180.00   0.0  0
 HXJ  Var_01    CBA  CAK  CAJ  CAN   179.82   0.0  2
 HXJ  Var_02    CAQ  CAO  CAL  CAA  -178.68  30.0  1
 HXJ  Var_03    CAN  CAQ  CAO  CAL  -177.72  30.0  3
 HXJ  Var_04    CAJ  CAN  CAQ  CAO  -177.70  30.0  2
 HXJ  Var_05    CAK  CAJ  CAN  CAQ   125.43  30.0  3
 HXJ  Var_06    CAR  CAT  CAZ  NAW  -139.02  30.0  3
 HXJ  Var_07    CAP  CAR  CAT  CAZ   173.66  30.0  1
 HXJ  Var_08    CAM  CAP  CAR  CAT   178.97  30.0  3
 HXJ  Var_09    CAB  CAM  CAP  CAR   173.88  30.0  1
 HXJ  Var_10    OAX  PBD  OAY  CAV  -173.97  30.0  3
 HXJ  Var_11    CAU  CAS  OAX  PBD  -133.36  30.0  1
 HXJ  Var_12    NBC  CAU  CAS  OAX    70.64  30.0  1
 HXJ  Var_13    CAE  NBC  CAU  CAS   173.16  30.0  3
 HXJ  Var_14    H1   CAA  CAL  CAO   -59.28  30.0  3
 HXJ  Var_15    H26  CAB  CAM  CAP   -61.90  30.0  3
 HXJ  Var_16    H29  CAV  OAY  PBD    10.36  30.0  3
 HXJ  Var_17    H39  CAE  NBC  CAU   -61.94  30.0  3
 HXJ  Var_18    H42  CAC  NBC  CAU  -166.96  30.0  3
 HXJ  Var_19    H36  CAD  NBC  CAU    53.20  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HXJ  chir_01  CBA  OAH  CAK  CBB  positiv
 HXJ  chir_02  CBB  NAW  CBA  CAV  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HXJ  plan-1  CBB  0.020
 HXJ  plan-1  NAW  0.020
 HXJ  plan-1  CAZ  0.020
 HXJ  plan-1  OAF  0.020
 HXJ  plan-1  CAT  0.020
 HXJ  plan-1  H17  0.020
 HXJ  plan-2  CAN  0.020
 HXJ  plan-2  CAJ  0.020
 HXJ  plan-2  CAK  0.020
 HXJ  plan-2  CBA  0.020
 HXJ  plan-2  H12  0.020
 HXJ  plan-2  H13  0.020

